Cargando…
Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters
[Image: see text] Computational prediction of noncovalent binding free energies with methods based on molecular mechanical force fields has become increasingly routine in drug discovery projects, where they promise to speed the discovery of small molecule ligands to bind targeted proteins with high...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2017
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5606194/ https://www.ncbi.nlm.nih.gov/pubmed/28696692 http://dx.doi.org/10.1021/acs.jctc.7b00359 |